Showing NP-Card for calcigeroside E (NP0029276)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 20:56:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:56:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0029276 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | calcigeroside E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | calcigeroside E is found in Pentamera calcigera and Pentamera calcigera II. It was first documented in 2000 (Avilov, S. A., et al.). Based on a literature review very few articles have been published on disodium (3R,4R,5R,6S)-6-{[(2S,4S,5R,6S,9S,12S,13R,16S,18R)-4-(acetyloxy)-6-[(2E)-4-hydroxy-4-methylpent-2-en-1-yl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icos-1(20)-en-16-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxyoxan-3-yl sulfate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0029276 (calcigeroside E)Mrv1652306192122563D 197204 0 0 0 0 999 V2000 -2.1983 -0.8830 2.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3268 0.5244 3.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3368 1.1232 2.1938 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0406 0.9993 0.6940 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2311 -0.3577 0.2502 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9906 1.9129 -0.1024 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6442 1.7653 -1.4844 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5610 2.4286 -2.3810 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8867 1.4584 -3.5330 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2961 1.5558 -3.8375 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0498 1.7766 -4.7925 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6360 1.7216 -4.6423 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0673 0.4839 -4.1863 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2939 -0.6964 -5.1497 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6855 -1.0698 -5.1779 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4923 -1.9365 -4.7272 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6792 -2.9095 -5.7689 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 -4.2313 -5.3093 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0796 -4.6495 -4.3125 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 -5.9903 -3.8521 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2586 -6.2326 -2.7376 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3676 -5.1911 -1.7603 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0977 -6.9833 -4.9982 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3589 -8.3236 -4.5683 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 -6.6309 -6.1330 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8210 -7.4856 -7.2657 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9704 -5.1600 -6.5426 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0695 -4.8714 -7.4313 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 -1.5466 -4.5569 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7169 -2.6447 -4.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9836 -2.9197 -4.6583 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8555 -3.6610 -3.6090 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8495 -2.7829 -3.0555 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3444 -1.7806 -2.1609 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1611 -2.3673 -0.7593 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6130 -1.3169 0.2022 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5202 -0.0725 0.3478 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7947 -0.5008 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 1.0681 1.2319 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2991 1.0697 1.3462 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7642 2.0561 2.4268 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7563 3.1680 2.8286 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5287 2.7012 4.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5549 2.0432 4.1177 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8799 3.1058 5.2134 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9218 4.1424 4.9157 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4971 3.5574 5.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0780 5.2337 6.0073 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3606 6.5327 5.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 7.0064 6.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 8.3051 6.4414 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9007 9.2521 5.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3104 9.0532 7.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7306 7.9591 6.2214 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 4.4882 3.4532 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4106 5.4991 3.1340 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1801 5.8677 4.2835 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0043 6.9423 4.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6681 7.2302 5.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1952 7.5868 3.1304 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3632 4.7897 2.1454 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5422 3.6349 1.5820 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6000 4.2307 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3095 2.4934 0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2414 2.7474 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7976 1.7132 -0.9543 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8604 0.4911 -1.0748 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3109 -0.5518 -2.1723 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7845 -1.0056 -2.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1880 0.1144 -3.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5152 -4.8197 -4.1248 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0867 -4.5864 -5.4081 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9929 -4.4843 -6.4641 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6082 -5.8199 -6.8153 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 -6.1018 -8.2106 S 0 0 2 0 0 6 0 0 0 0 0 0 0.6932 -6.9397 -7.7904 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8110 -6.7609 -9.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3988 -4.7822 -8.6765 O 0 5 0 0 0 1 0 0 0 0 0 0 1.7503 -3.7536 -5.9280 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2461 -2.8783 -6.9596 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 -0.4854 -3.6034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5476 0.7093 -4.0242 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2368 1.7756 -2.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4034 3.0908 -5.2637 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4685 4.1177 -4.2633 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7817 5.3768 -4.8150 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1096 6.5424 -4.0663 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8989 3.7235 -2.8890 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1102 4.7932 -1.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8450 3.2643 0.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2403 3.4622 1.6674 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0960 4.9545 1.9979 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7252 5.3213 1.9280 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 6.8292 2.3952 S 0 0 1 0 0 6 0 0 0 0 0 0 -2.7570 6.8818 3.7918 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8836 6.8687 2.2138 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0901 7.6866 1.4951 O 0 5 0 0 0 1 0 0 0 0 0 0 -3.4011 2.5991 2.6212 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9496 2.6528 3.9458 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1332 -9.4339 -2.1975 Na 0 3 0 0 0 15 0 0 0 0 0 0 4.7016 -8.0519 9.0325 Na 0 3 0 0 0 15 0 0 0 0 0 0 -3.1755 -1.3747 2.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6328 -1.1219 1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6284 -1.2598 3.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 0.6299 2.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9927 1.2549 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0704 -0.3374 -0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0283 1.5763 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4873 2.6746 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7177 0.4286 -3.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3830 2.1635 -4.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3493 1.1251 -5.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 0.2268 -3.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0433 -0.3951 -6.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7300 -1.8209 -5.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9024 -2.3143 -3.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0134 -4.1951 -4.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2871 -6.0607 -3.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4210 -7.1931 -2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7651 -6.2037 -3.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3146 -4.3613 -2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 -6.9539 -5.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3334 -8.8530 -5.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0885 -6.8611 -5.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8765 -7.3347 -7.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0576 -4.9764 -7.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9487 -5.4996 -8.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 -1.2141 -5.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 -1.9617 -4.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2301 -4.0315 -2.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3675 -1.4314 -2.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0957 -2.8046 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 -3.2047 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 -1.0194 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4429 -1.7806 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 -1.2825 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5196 -0.9074 2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4709 0.3389 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1722 0.8453 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8502 1.3026 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9275 0.0760 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1715 2.4924 2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5081 1.4414 3.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6571 2.6479 4.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 3.2642 6.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2634 4.2828 4.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1324 5.4400 6.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7478 4.8065 6.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6528 7.0990 4.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 6.3974 7.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1303 9.5868 5.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9603 8.7853 4.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5459 10.1374 5.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7155 8.4419 8.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9278 9.9588 7.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 9.3428 8.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7653 7.5354 5.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3352 4.8241 2.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9722 6.3991 2.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3678 8.0619 5.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2281 6.3528 5.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9160 7.5119 6.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7045 5.4871 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2648 4.4258 2.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9632 5.0383 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9356 3.4815 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1825 4.6595 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5456 3.7718 -0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.1895 -1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8031 1.4410 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8997 0.8823 -1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 -1.6751 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4710 -0.1584 -1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0929 -1.5601 -2.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1778 0.5044 -3.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4015 -0.5993 -4.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8934 0.9420 -3.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6956 -3.6748 -5.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7550 -5.4262 -5.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4191 -4.0011 -7.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9531 -4.4755 -5.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1361 -3.4490 -7.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1107 1.0436 -4.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 1.5045 -2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8457 1.8632 -2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6223 2.7556 -3.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5299 4.3666 -4.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6927 5.2562 -4.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0865 5.5509 -5.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0196 6.3045 -3.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8143 3.5892 -2.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7674 4.4868 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3036 3.2052 1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4945 5.1563 2.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6549 5.5458 1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3790 2.9886 2.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3259 2.1435 4.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 91 90 1 0 0 0 0 62 61 1 0 0 0 0 61 56 1 0 0 0 0 56 55 1 0 0 0 0 90 6 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 98 99 1 0 0 0 0 75 77 2 0 0 0 0 32 31 1 0 0 0 0 75 78 1 6 0 0 0 31 79 1 0 0 0 0 79 73 1 0 0 0 0 73 72 1 0 0 0 0 72 71 1 0 0 0 0 71 32 1 0 0 0 0 73 74 1 0 0 0 0 79 80 1 0 0 0 0 31 30 1 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 18 27 1 0 0 0 0 27 25 1 0 0 0 0 25 23 1 0 0 0 0 23 20 1 0 0 0 0 20 19 1 0 0 0 0 19 18 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 29 16 1 0 0 0 0 21 22 1 0 0 0 0 16 14 1 0 0 0 0 14 13 1 0 0 0 0 13 82 1 0 0 0 0 82 81 1 0 0 0 0 81 29 1 0 0 0 0 13 12 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 11 9 1 0 0 0 0 9 8 1 0 0 0 0 8 88 1 0 0 0 0 88 85 1 0 0 0 0 85 84 1 0 0 0 0 84 11 1 0 0 0 0 88 89 1 0 0 0 0 8 7 1 0 0 0 0 9 10 1 0 0 0 0 37 67 1 0 0 0 0 86 87 1 0 0 0 0 39 40 1 0 0 0 0 2 1 1 0 0 0 0 42 55 1 0 0 0 0 64 62 1 0 0 0 0 42 41 1 0 0 0 0 41 40 1 0 0 0 0 35 34 1 0 0 0 0 35 36 1 0 0 0 0 55 46 1 0 0 0 0 46 45 1 0 0 0 0 45 43 1 0 0 0 0 42 43 1 1 0 0 0 34 68 1 0 0 0 0 46 48 1 1 0 0 0 37 38 1 1 0 0 0 48 49 1 0 0 0 0 37 39 1 0 0 0 0 49 50 2 0 0 0 0 67 66 1 0 0 0 0 50 51 1 0 0 0 0 66 65 1 0 0 0 0 51 52 1 0 0 0 0 65 64 2 0 0 0 0 43 44 2 0 0 0 0 39 64 1 0 0 0 0 51 53 1 0 0 0 0 68 67 1 0 0 0 0 46 47 1 0 0 0 0 37 36 1 0 0 0 0 56 57 1 0 0 0 0 51 54 1 6 0 0 0 34 33 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 62 63 1 6 0 0 0 58 60 2 0 0 0 0 6 4 1 0 0 0 0 91 92 1 0 0 0 0 68 69 1 1 0 0 0 92 93 1 0 0 0 0 4 3 1 0 0 0 0 93 94 1 0 0 0 0 68 70 1 0 0 0 0 94 95 2 0 0 0 0 42 62 1 0 0 0 0 94 96 2 0 0 0 0 3 98 1 0 0 0 0 94 97 1 6 0 0 0 98 91 1 0 0 0 0 6 7 1 0 0 0 0 29 30 1 0 0 0 0 82 83 1 0 0 0 0 32 33 1 0 0 0 0 20 21 1 0 0 0 0 18 17 1 0 0 0 0 85 86 1 0 0 0 0 11 12 1 0 0 0 0 6108 1 6 0 0 0 98196 1 1 0 0 0 99197 1 0 0 0 0 3105 1 6 0 0 0 4106 1 1 0 0 0 5107 1 0 0 0 0 91193 1 6 0 0 0 29128 1 6 0 0 0 13113 1 1 0 0 0 14114 1 6 0 0 0 15115 1 0 0 0 0 16116 1 1 0 0 0 83184 1 0 0 0 0 83185 1 0 0 0 0 83186 1 0 0 0 0 82183 1 6 0 0 0 32130 1 1 0 0 0 73180 1 6 0 0 0 79181 1 1 0 0 0 80182 1 0 0 0 0 31129 1 6 0 0 0 72178 1 0 0 0 0 72179 1 0 0 0 0 35132 1 0 0 0 0 35133 1 0 0 0 0 34131 1 6 0 0 0 36134 1 0 0 0 0 36135 1 0 0 0 0 67171 1 6 0 0 0 66169 1 0 0 0 0 66170 1 0 0 0 0 39139 1 1 0 0 0 41142 1 0 0 0 0 41143 1 0 0 0 0 40140 1 0 0 0 0 40141 1 0 0 0 0 38136 1 0 0 0 0 38137 1 0 0 0 0 38138 1 0 0 0 0 65168 1 0 0 0 0 63165 1 0 0 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1 1 0 0 0 99197 1 0 0 0 0 3105 1 6 0 0 0 4106 1 1 0 0 0 5107 1 0 0 0 0 91193 1 6 0 0 0 29128 1 6 0 0 0 13113 1 1 0 0 0 14114 1 6 0 0 0 15115 1 0 0 0 0 16116 1 1 0 0 0 83184 1 0 0 0 0 83185 1 0 0 0 0 83186 1 0 0 0 0 82183 1 6 0 0 0 32130 1 1 0 0 0 73180 1 6 0 0 0 79181 1 1 0 0 0 80182 1 0 0 0 0 31129 1 6 0 0 0 72178 1 0 0 0 0 72179 1 0 0 0 0 35132 1 0 0 0 0 35133 1 0 0 0 0 34131 1 6 0 0 0 36134 1 0 0 0 0 36135 1 0 0 0 0 67171 1 6 0 0 0 66169 1 0 0 0 0 66170 1 0 0 0 0 39139 1 1 0 0 0 41142 1 0 0 0 0 41143 1 0 0 0 0 40140 1 0 0 0 0 40141 1 0 0 0 0 38136 1 0 0 0 0 38137 1 0 0 0 0 38138 1 0 0 0 0 65168 1 0 0 0 0 63165 1 0 0 0 0 63166 1 0 0 0 0 63167 1 0 0 0 0 69172 1 0 0 0 0 69173 1 0 0 0 0 69174 1 0 0 0 0 70175 1 0 0 0 0 70176 1 0 0 0 0 70177 1 0 0 0 0 61163 1 0 0 0 0 61164 1 0 0 0 0 56159 1 6 0 0 0 18117 1 1 0 0 0 23122 1 6 0 0 0 24123 1 0 0 0 0 25124 1 1 0 0 0 26125 1 0 0 0 0 27126 1 6 0 0 0 28127 1 0 0 0 0 21119 1 0 0 0 0 21120 1 0 0 0 0 20118 1 1 0 0 0 22121 1 0 0 0 0 11112 1 6 0 0 0 88191 1 6 0 0 0 89192 1 0 0 0 0 8109 1 1 0 0 0 9110 1 1 0 0 0 10111 1 0 0 0 0 86188 1 0 0 0 0 86189 1 0 0 0 0 85187 1 1 0 0 0 87190 1 0 0 0 0 1102 1 0 0 0 0 1103 1 0 0 0 0 1104 1 0 0 0 0 55158 1 6 0 0 0 48147 1 0 0 0 0 48148 1 0 0 0 0 49149 1 0 0 0 0 50150 1 0 0 0 0 52151 1 0 0 0 0 52152 1 0 0 0 0 52153 1 0 0 0 0 53154 1 0 0 0 0 53155 1 0 0 0 0 53156 1 0 0 0 0 47144 1 0 0 0 0 47145 1 0 0 0 0 47146 1 0 0 0 0 54157 1 0 0 0 0 59160 1 0 0 0 0 59161 1 0 0 0 0 59162 1 0 0 0 0 92194 1 0 0 0 0 92195 1 0 0 0 0 M CHG 4 78 -1 97 -1 100 1 101 1 M END > <DATABASE_ID> NP0029276 > <DATABASE_NAME> NP-MRD > <SMILES> [Na+].[Na+].[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]6([H])C(=C([H])C([H])([H])[C@@]5([H])C4(C([H])([H])[H])C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]5([H])[C@](OC(=O)[C@]45C([H])([H])C6([H])[H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@@]([H])(O[S]([O-])(=O)=O)[C@]3([H])O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[S]([O-])(=O)=O)[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@@]4([H])O[H])[C@@]3([H])O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C62H98O35S2.2Na/c1-25-45(92-53-44(74)47(37(67)31(22-64)89-53)93-52-43(73)46(83-10)38(68)32(90-52)24-85-98(77,78)79)42(72)49(94-51-41(71)40(70)36(66)30(21-63)88-51)55(86-25)95-48-39(69)33(97-99(80,81)82)23-84-54(48)91-35-15-18-59(7)27-14-19-62-50(61(9,96-56(62)75)17-11-16-57(3,4)76)29(87-26(2)65)20-60(62,8)28(27)12-13-34(59)58(35,5)6;;/h11-12,16,25,27,29-55,63-64,66-74,76H,13-15,17-24H2,1-10H3,(H,77,78,79)(H,80,81,82);;/q;2*+1/p-2/b16-11+;;/t25-,27-,29+,30-,31-,32-,33-,34+,35+,36-,37-,38-,39+,40+,41-,42+,43-,44-,45-,46+,47+,48-,49-,50-,51+,52+,53+,54+,55+,59-,60+,61+,62-;;/m1../s1 > <INCHI_KEY> ZAAUJYPWKGYRLI-XVMHVPJHSA-L > <FORMULA> C62H96Na2O35S2 > <MOLECULAR_WEIGHT> 1511.51 > <EXACT_MASS> 1510.4968957 > <JCHEM_ACCEPTOR_COUNT> 31 > <JCHEM_ATOM_COUNT> 197 > <JCHEM_AVERAGE_POLARIZABILITY> 143.96112457845754 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 12 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> disodium [(2R,3R,4S,5R,6S)-6-{[(2S,3R,4S,5R,6R)-2-{[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4R,5R)-2-{[(2S,4S,5R,6S,9S,12S,13R,16S,18R)-4-(acetyloxy)-6-[(2E)-4-hydroxy-4-methylpent-2-en-1-yl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}-4-hydroxy-5-(sulfooxy)oxan-3-yl]oxy}-4-hydroxy-2-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-3,5-dihydroxy-4-methoxyoxan-2-yl]methyl sulfate > <ALOGPS_LOGP> 1.75 > <JCHEM_LOGP> -5.969003401058181 > <ALOGPS_LOGS> -2.53 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 10 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> -1.6675353952085423 > <JCHEM_PKA_STRONGEST_ACIDIC> -2.2717245589855564 > <JCHEM_PKA_STRONGEST_BASIC> -3.6786228428936596 > <JCHEM_POLAR_SURFACE_AREA> 529.7500000000001 > <JCHEM_REFRACTIVITY> 324.441 > <JCHEM_ROTATABLE_BOND_COUNT> 23 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.47e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> disodium [(2R,3R,4S,5R,6S)-6-{[(2S,3R,4S,5R,6R)-2-{[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4R,5R)-2-{[(2S,4S,5R,6S,9S,12S,13R,16S,18R)-4-(acetyloxy)-6-[(2E)-4-hydroxy-4-methylpent-2-en-1-yl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}-4-hydroxy-5-(sulfooxy)oxan-3-yl]oxy}-4-hydroxy-2-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-3,5-dihydroxy-4-methoxyoxan-2-yl]methyl sulfate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0029276 (calcigeroside E)RDKit 3D 197204 0 0 0 0 0 0 0 0999 V2000 -2.1983 -0.8830 2.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3268 0.5244 3.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3368 1.1232 2.1938 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0406 0.9993 0.6940 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2311 -0.3577 0.2502 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9906 1.9129 -0.1024 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6442 1.7653 -1.4844 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5610 2.4286 -2.3810 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8867 1.4584 -3.5330 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2961 1.5558 -3.8375 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0498 1.7766 -4.7925 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6360 1.7216 -4.6423 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0673 0.4839 -4.1863 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2939 -0.6964 -5.1497 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6855 -1.0698 -5.1779 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4923 -1.9365 -4.7272 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6792 -2.9095 -5.7689 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 -4.2313 -5.3093 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0796 -4.6495 -4.3125 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 -5.9903 -3.8521 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2586 -6.2326 -2.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3676 -5.1911 -1.7603 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0977 -6.9833 -4.9982 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3589 -8.3236 -4.5683 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 -6.6309 -6.1330 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8210 -7.4856 -7.2657 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9704 -5.1600 -6.5426 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0695 -4.8714 -7.4313 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 -1.5466 -4.5569 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7169 -2.6447 -4.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9836 -2.9197 -4.6583 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8555 -3.6610 -3.6090 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8495 -2.7829 -3.0555 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3444 -1.7806 -2.1609 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1611 -2.3673 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 -1.3169 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5202 -0.0725 0.3478 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7947 -0.5008 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 1.0681 1.2319 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2991 1.0697 1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7642 2.0561 2.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7563 3.1680 2.8286 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5287 2.7012 4.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5549 2.0432 4.1177 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8799 3.1058 5.2134 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9218 4.1424 4.9157 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4971 3.5574 5.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0780 5.2337 6.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3606 6.5327 5.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 7.0064 6.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 8.3051 6.4414 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9007 9.2521 5.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3104 9.0532 7.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7306 7.9591 6.2214 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 4.4882 3.4532 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4106 5.4991 3.1340 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1801 5.8677 4.2835 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0043 6.9423 4.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6681 7.2302 5.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1952 7.5868 3.1304 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3632 4.7897 2.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5422 3.6349 1.5820 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6000 4.2307 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3095 2.4934 0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2414 2.7474 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7976 1.7132 -0.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8604 0.4911 -1.0748 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3109 -0.5518 -2.1723 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7845 -1.0056 -2.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1880 0.1144 -3.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5152 -4.8197 -4.1248 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0867 -4.5864 -5.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 -4.4843 -6.4641 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6082 -5.8199 -6.8153 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 -6.1018 -8.2106 S 0 0 2 0 0 6 0 0 0 0 0 0 0.6932 -6.9397 -7.7904 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8110 -6.7609 -9.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3988 -4.7822 -8.6765 O 0 0 0 0 0 1 0 0 0 0 0 0 1.7503 -3.7536 -5.9280 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2461 -2.8783 -6.9596 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 -0.4854 -3.6034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5476 0.7093 -4.0242 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2368 1.7756 -2.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4034 3.0908 -5.2637 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4685 4.1177 -4.2633 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7817 5.3768 -4.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1096 6.5424 -4.0663 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8989 3.7235 -2.8890 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1102 4.7932 -1.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8450 3.2643 0.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2403 3.4622 1.6674 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0960 4.9545 1.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7252 5.3213 1.9280 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 6.8292 2.3952 S 0 0 1 0 0 6 0 0 0 0 0 0 -2.7570 6.8818 3.7918 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8836 6.8687 2.2138 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0901 7.6866 1.4951 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.4011 2.5991 2.6212 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9496 2.6528 3.9458 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1332 -9.4339 -2.1975 Na 0 0 0 0 0 15 0 0 0 0 0 0 4.7016 -8.0519 9.0325 Na 0 0 0 0 0 15 0 0 0 0 0 0 -3.1755 -1.3747 2.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6328 -1.1219 1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6284 -1.2598 3.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 0.6299 2.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9927 1.2549 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0704 -0.3374 -0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0283 1.5763 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4873 2.6746 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7177 0.4286 -3.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3830 2.1635 -4.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3493 1.1251 -5.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 0.2268 -3.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0433 -0.3951 -6.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7300 -1.8209 -5.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9024 -2.3143 -3.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0134 -4.1951 -4.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2871 -6.0607 -3.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4210 -7.1931 -2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7651 -6.2037 -3.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3146 -4.3613 -2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 -6.9539 -5.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3334 -8.8530 -5.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0885 -6.8611 -5.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8765 -7.3347 -7.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0576 -4.9764 -7.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9487 -5.4996 -8.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 -1.2141 -5.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 -1.9617 -4.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2301 -4.0315 -2.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3675 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-0.9603 8.7853 4.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5459 10.1374 5.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7155 8.4419 8.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9278 9.9588 7.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 9.3428 8.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7653 7.5354 5.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3352 4.8241 2.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9722 6.3991 2.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3678 8.0619 5.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2281 6.3528 5.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9160 7.5119 6.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7045 5.4871 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2648 4.4258 2.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9632 5.0383 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9356 3.4815 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1825 4.6595 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5456 3.7718 -0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.1895 -1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8031 1.4410 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8997 0.8823 -1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 -1.6751 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4710 -0.1584 -1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0929 -1.5601 -2.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1778 0.5044 -3.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4015 -0.5993 -4.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8934 0.9420 -3.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6956 -3.6748 -5.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7550 -5.4262 -5.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4191 -4.0011 -7.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9531 -4.4755 -5.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1361 -3.4490 -7.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1107 1.0436 -4.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 1.5045 -2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8457 1.8632 -2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6223 2.7556 -3.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5299 4.3666 -4.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6927 5.2562 -4.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0865 5.5509 -5.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0196 6.3045 -3.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8143 3.5892 -2.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7674 4.4868 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3036 3.2052 1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4945 5.1563 2.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6549 5.5458 1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3790 2.9886 2.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3259 2.1435 4.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 91 90 1 0 62 61 1 0 61 56 1 0 56 55 1 0 90 6 1 0 74 75 1 0 75 76 2 0 98 99 1 0 75 77 2 0 32 31 1 0 75 78 1 6 31 79 1 0 79 73 1 0 73 72 1 0 72 71 1 0 71 32 1 0 73 74 1 0 79 80 1 0 31 30 1 0 3 2 1 0 4 5 1 0 18 27 1 0 27 25 1 0 25 23 1 0 23 20 1 0 20 19 1 0 19 18 1 0 23 24 1 0 25 26 1 0 27 28 1 0 29 16 1 0 21 22 1 0 16 14 1 0 14 13 1 0 13 82 1 0 82 81 1 0 81 29 1 0 13 12 1 0 14 15 1 0 16 17 1 0 11 9 1 0 9 8 1 0 8 88 1 0 88 85 1 0 85 84 1 0 84 11 1 0 88 89 1 0 8 7 1 0 9 10 1 0 37 67 1 0 86 87 1 0 39 40 1 0 2 1 1 0 42 55 1 0 64 62 1 0 42 41 1 0 41 40 1 0 35 34 1 0 35 36 1 0 55 46 1 0 46 45 1 0 45 43 1 0 42 43 1 1 34 68 1 0 46 48 1 1 37 38 1 1 48 49 1 0 37 39 1 0 49 50 2 0 67 66 1 0 50 51 1 0 66 65 1 0 51 52 1 0 65 64 2 0 43 44 2 0 39 64 1 0 51 53 1 0 68 67 1 0 46 47 1 0 37 36 1 0 56 57 1 0 51 54 1 6 34 33 1 0 57 58 1 0 58 59 1 0 62 63 1 6 58 60 2 0 6 4 1 0 91 92 1 0 68 69 1 1 92 93 1 0 4 3 1 0 93 94 1 0 68 70 1 0 94 95 2 0 42 62 1 0 94 96 2 0 3 98 1 0 94 97 1 6 98 91 1 0 6 7 1 0 29 30 1 0 82 83 1 0 32 33 1 0 20 21 1 0 18 17 1 0 85 86 1 0 11 12 1 0 6108 1 6 98196 1 1 99197 1 0 3105 1 6 4106 1 1 5107 1 0 91193 1 6 29128 1 6 13113 1 1 14114 1 6 15115 1 0 16116 1 1 83184 1 0 83185 1 0 83186 1 0 82183 1 6 32130 1 1 73180 1 6 79181 1 1 80182 1 0 31129 1 6 72178 1 0 72179 1 0 35132 1 0 35133 1 0 34131 1 6 36134 1 0 36135 1 0 67171 1 6 66169 1 0 66170 1 0 39139 1 1 41142 1 0 41143 1 0 40140 1 0 40141 1 0 38136 1 0 38137 1 0 38138 1 0 65168 1 0 63165 1 0 63166 1 0 63167 1 0 69172 1 0 69173 1 0 69174 1 0 70175 1 0 70176 1 0 70177 1 0 61163 1 0 61164 1 0 56159 1 6 18117 1 1 23122 1 6 24123 1 0 25124 1 1 26125 1 0 27126 1 6 28127 1 0 21119 1 0 21120 1 0 20118 1 1 22121 1 0 11112 1 6 88191 1 6 89192 1 0 8109 1 1 9110 1 1 10111 1 0 86188 1 0 86189 1 0 85187 1 1 87190 1 0 1102 1 0 1103 1 0 1104 1 0 55158 1 6 48147 1 0 48148 1 0 49149 1 0 50150 1 0 52151 1 0 52152 1 0 52153 1 0 53154 1 0 53155 1 0 53156 1 0 47144 1 0 47145 1 0 47146 1 0 54157 1 0 59160 1 0 59161 1 0 59162 1 0 92194 1 0 92195 1 0 M CHG 4 78 -1 97 -1 100 1 101 1 M END PDB for NP0029276 (calcigeroside E)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -2.198 -0.883 2.894 0.00 0.00 C+0 HETATM 2 O UNK 0 -2.327 0.524 3.042 0.00 0.00 O+0 HETATM 3 C UNK 0 -3.337 1.123 2.194 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.041 0.999 0.694 0.00 0.00 C+0 HETATM 5 O UNK 0 -3.231 -0.358 0.250 0.00 0.00 O+0 HETATM 6 C UNK 0 -3.991 1.913 -0.102 0.00 0.00 C+0 HETATM 7 O UNK 0 -3.644 1.765 -1.484 0.00 0.00 O+0 HETATM 8 C UNK 0 -4.561 2.429 -2.381 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.887 1.458 -3.533 0.00 0.00 C+0 HETATM 10 O UNK 0 -6.296 1.556 -3.837 0.00 0.00 O+0 HETATM 11 C UNK 0 -4.050 1.777 -4.793 0.00 0.00 C+0 HETATM 12 O UNK 0 -2.636 1.722 -4.642 0.00 0.00 O+0 HETATM 13 C UNK 0 -2.067 0.484 -4.186 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.294 -0.696 -5.150 0.00 0.00 C+0 HETATM 15 O UNK 0 -3.686 -1.070 -5.178 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.492 -1.937 -4.727 0.00 0.00 C+0 HETATM 17 O UNK 0 -1.679 -2.910 -5.769 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.002 -4.231 -5.309 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.080 -4.649 -4.313 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.282 -5.990 -3.852 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.259 -6.233 -2.738 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.368 -5.191 -1.760 0.00 0.00 O+0 HETATM 23 C UNK 0 -1.098 -6.983 -4.998 0.00 0.00 C+0 HETATM 24 O UNK 0 -1.359 -8.324 -4.568 0.00 0.00 O+0 HETATM 25 C UNK 0 -2.061 -6.631 -6.133 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.821 -7.486 -7.266 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.970 -5.160 -6.543 0.00 0.00 C+0 HETATM 28 O UNK 0 -3.070 -4.871 -7.431 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.007 -1.547 -4.557 0.00 0.00 C+0 HETATM 30 O UNK 0 0.717 -2.645 -4.011 0.00 0.00 O+0 HETATM 31 C UNK 0 1.984 -2.920 -4.658 0.00 0.00 C+0 HETATM 32 C UNK 0 2.856 -3.661 -3.609 0.00 0.00 C+0 HETATM 33 O UNK 0 3.849 -2.783 -3.055 0.00 0.00 O+0 HETATM 34 C UNK 0 3.344 -1.781 -2.161 0.00 0.00 C+0 HETATM 35 C UNK 0 3.161 -2.367 -0.759 0.00 0.00 C+0 HETATM 36 C UNK 0 2.613 -1.317 0.202 0.00 0.00 C+0 HETATM 37 C UNK 0 3.520 -0.073 0.348 0.00 0.00 C+0 HETATM 38 C UNK 0 4.795 -0.501 1.135 0.00 0.00 C+0 HETATM 39 C UNK 0 2.838 1.068 1.232 0.00 0.00 C+0 HETATM 40 C UNK 0 1.299 1.070 1.346 0.00 0.00 C+0 HETATM 41 C UNK 0 0.764 2.056 2.427 0.00 0.00 C+0 HETATM 42 C UNK 0 1.756 3.168 2.829 0.00 0.00 C+0 HETATM 43 C UNK 0 2.529 2.701 4.073 0.00 0.00 C+0 HETATM 44 O UNK 0 3.555 2.043 4.118 0.00 0.00 O+0 HETATM 45 O UNK 0 1.880 3.106 5.213 0.00 0.00 O+0 HETATM 46 C UNK 0 0.922 4.142 4.916 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.497 3.557 5.075 0.00 0.00 C+0 HETATM 48 C UNK 0 1.078 5.234 6.007 0.00 0.00 C+0 HETATM 49 C UNK 0 0.361 6.533 5.765 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.603 7.006 6.574 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.365 8.305 6.441 0.00 0.00 C+0 HETATM 52 C UNK 0 -0.901 9.252 5.330 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.310 9.053 7.779 0.00 0.00 C+0 HETATM 54 O UNK 0 -2.731 7.959 6.221 0.00 0.00 O+0 HETATM 55 C UNK 0 1.239 4.488 3.453 0.00 0.00 C+0 HETATM 56 C UNK 0 2.411 5.499 3.134 0.00 0.00 C+0 HETATM 57 O UNK 0 3.180 5.868 4.284 0.00 0.00 O+0 HETATM 58 C UNK 0 4.004 6.942 4.151 0.00 0.00 C+0 HETATM 59 C UNK 0 4.668 7.230 5.463 0.00 0.00 C+0 HETATM 60 O UNK 0 4.195 7.587 3.130 0.00 0.00 O+0 HETATM 61 C UNK 0 3.363 4.790 2.145 0.00 0.00 C+0 HETATM 62 C UNK 0 2.542 3.635 1.582 0.00 0.00 C+0 HETATM 63 C UNK 0 1.600 4.231 0.480 0.00 0.00 C+0 HETATM 64 C UNK 0 3.309 2.493 0.911 0.00 0.00 C+0 HETATM 65 C UNK 0 4.241 2.747 -0.027 0.00 0.00 C+0 HETATM 66 C UNK 0 4.798 1.713 -0.954 0.00 0.00 C+0 HETATM 67 C UNK 0 3.860 0.491 -1.075 0.00 0.00 C+0 HETATM 68 C UNK 0 4.311 -0.552 -2.172 0.00 0.00 C+0 HETATM 69 C UNK 0 5.785 -1.006 -2.063 0.00 0.00 C+0 HETATM 70 C UNK 0 4.188 0.114 -3.574 0.00 0.00 C+0 HETATM 71 O UNK 0 3.515 -4.820 -4.125 0.00 0.00 O+0 HETATM 72 C UNK 0 4.087 -4.586 -5.408 0.00 0.00 C+0 HETATM 73 C UNK 0 2.993 -4.484 -6.464 0.00 0.00 C+0 HETATM 74 O UNK 0 2.608 -5.820 -6.815 0.00 0.00 O+0 HETATM 75 S UNK 0 1.816 -6.102 -8.211 0.00 0.00 S+0 HETATM 76 O UNK 0 0.693 -6.940 -7.790 0.00 0.00 O+0 HETATM 77 O UNK 0 2.811 -6.761 -9.042 0.00 0.00 O+0 HETATM 78 O UNK 0 1.399 -4.782 -8.677 0.00 0.00 O-1 HETATM 79 C UNK 0 1.750 -3.754 -5.928 0.00 0.00 C+0 HETATM 80 O UNK 0 1.246 -2.878 -6.960 0.00 0.00 O+0 HETATM 81 O UNK 0 0.108 -0.485 -3.603 0.00 0.00 O+0 HETATM 82 C UNK 0 -0.548 0.709 -4.024 0.00 0.00 C+0 HETATM 83 C UNK 0 -0.237 1.776 -2.977 0.00 0.00 C+0 HETATM 84 O UNK 0 -4.403 3.091 -5.264 0.00 0.00 O+0 HETATM 85 C UNK 0 -4.468 4.118 -4.263 0.00 0.00 C+0 HETATM 86 C UNK 0 -3.782 5.377 -4.815 0.00 0.00 C+0 HETATM 87 O UNK 0 -4.110 6.542 -4.066 0.00 0.00 O+0 HETATM 88 C UNK 0 -3.899 3.724 -2.889 0.00 0.00 C+0 HETATM 89 O UNK 0 -4.110 4.793 -1.958 0.00 0.00 O+0 HETATM 90 O UNK 0 -3.845 3.264 0.298 0.00 0.00 O+0 HETATM 91 C UNK 0 -4.240 3.462 1.667 0.00 0.00 C+0 HETATM 92 C UNK 0 -4.096 4.955 1.998 0.00 0.00 C+0 HETATM 93 O UNK 0 -2.725 5.321 1.928 0.00 0.00 O+0 HETATM 94 S UNK 0 -2.330 6.829 2.395 0.00 0.00 S+0 HETATM 95 O UNK 0 -2.757 6.882 3.792 0.00 0.00 O+0 HETATM 96 O UNK 0 -0.884 6.869 2.214 0.00 0.00 O+0 HETATM 97 O UNK 0 -3.090 7.687 1.495 0.00 0.00 O-1 HETATM 98 C UNK 0 -3.401 2.599 2.621 0.00 0.00 C+0 HETATM 99 O UNK 0 -3.950 2.653 3.946 0.00 0.00 O+0 HETATM 100 Na UNK 0 9.133 -9.434 -2.197 0.00 0.00 Na+1 HETATM 101 Na UNK 0 4.702 -8.052 9.033 0.00 0.00 Na+1 HETATM 102 H UNK 0 -3.176 -1.375 2.887 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.633 -1.122 1.990 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.628 -1.260 3.748 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.288 0.630 2.436 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.993 1.255 0.496 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.070 -0.337 -0.713 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.028 1.576 0.028 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.487 2.675 -1.845 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.718 0.429 -3.204 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.383 2.163 -4.597 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.349 1.125 -5.617 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.491 0.227 -3.210 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.043 -0.395 -6.175 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.730 -1.821 -5.806 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.902 -2.314 -3.780 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.013 -4.195 -4.885 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.287 -6.061 -3.417 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.421 -7.193 -2.240 0.00 0.00 H+0 HETATM 120 H UNK 0 0.765 -6.204 -3.126 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.315 -4.361 -2.279 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.064 -6.954 -5.358 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.333 -8.853 -5.392 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.088 -6.861 -5.824 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.877 -7.335 -7.547 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.058 -4.976 -7.118 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.949 -5.500 -8.171 0.00 0.00 H+0 HETATM 128 H UNK 0 0.416 -1.214 -5.510 0.00 0.00 H+0 HETATM 129 H UNK 0 2.451 -1.962 -4.917 0.00 0.00 H+0 HETATM 130 H UNK 0 2.230 -4.032 -2.791 0.00 0.00 H+0 HETATM 131 H UNK 0 2.368 -1.431 -2.510 0.00 0.00 H+0 HETATM 132 H UNK 0 4.096 -2.805 -0.393 0.00 0.00 H+0 HETATM 133 H UNK 0 2.455 -3.205 -0.793 0.00 0.00 H+0 HETATM 134 H UNK 0 1.629 -1.019 -0.182 0.00 0.00 H+0 HETATM 135 H UNK 0 2.443 -1.781 1.182 0.00 0.00 H+0 HETATM 136 H UNK 0 5.368 -1.283 0.642 0.00 0.00 H+0 HETATM 137 H UNK 0 4.520 -0.907 2.116 0.00 0.00 H+0 HETATM 138 H UNK 0 5.471 0.339 1.322 0.00 0.00 H+0 HETATM 139 H UNK 0 3.172 0.845 2.247 0.00 0.00 H+0 HETATM 140 H UNK 0 0.850 1.303 0.373 0.00 0.00 H+0 HETATM 141 H UNK 0 0.928 0.076 1.620 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.172 2.492 2.061 0.00 0.00 H+0 HETATM 143 H UNK 0 0.508 1.441 3.297 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.657 2.648 4.500 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.682 3.264 6.115 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.263 4.283 4.783 0.00 0.00 H+0 HETATM 147 H UNK 0 2.132 5.440 6.213 0.00 0.00 H+0 HETATM 148 H UNK 0 0.748 4.806 6.966 0.00 0.00 H+0 HETATM 149 H UNK 0 0.653 7.099 4.883 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.909 6.397 7.423 0.00 0.00 H+0 HETATM 151 H UNK 0 0.130 9.587 5.488 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.960 8.785 4.343 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.546 10.137 5.282 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.716 8.442 8.595 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.928 9.959 7.745 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.287 9.343 8.041 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.765 7.535 5.323 0.00 0.00 H+0 HETATM 158 H UNK 0 0.335 4.824 2.939 0.00 0.00 H+0 HETATM 159 H UNK 0 1.972 6.399 2.684 0.00 0.00 H+0 HETATM 160 H UNK 0 5.368 8.062 5.341 0.00 0.00 H+0 HETATM 161 H UNK 0 5.228 6.353 5.796 0.00 0.00 H+0 HETATM 162 H UNK 0 3.916 7.512 6.204 0.00 0.00 H+0 HETATM 163 H UNK 0 3.704 5.487 1.371 0.00 0.00 H+0 HETATM 164 H UNK 0 4.265 4.426 2.655 0.00 0.00 H+0 HETATM 165 H UNK 0 0.963 5.038 0.851 0.00 0.00 H+0 HETATM 166 H UNK 0 0.936 3.482 0.040 0.00 0.00 H+0 HETATM 167 H UNK 0 2.183 4.660 -0.345 0.00 0.00 H+0 HETATM 168 H UNK 0 4.546 3.772 -0.231 0.00 0.00 H+0 HETATM 169 H UNK 0 4.908 2.189 -1.934 0.00 0.00 H+0 HETATM 170 H UNK 0 5.803 1.441 -0.620 0.00 0.00 H+0 HETATM 171 H UNK 0 2.900 0.882 -1.451 0.00 0.00 H+0 HETATM 172 H UNK 0 5.964 -1.675 -1.222 0.00 0.00 H+0 HETATM 173 H UNK 0 6.471 -0.158 -1.980 0.00 0.00 H+0 HETATM 174 H UNK 0 6.093 -1.560 -2.958 0.00 0.00 H+0 HETATM 175 H UNK 0 3.178 0.504 -3.742 0.00 0.00 H+0 HETATM 176 H UNK 0 4.402 -0.599 -4.378 0.00 0.00 H+0 HETATM 177 H UNK 0 4.893 0.942 -3.697 0.00 0.00 H+0 HETATM 178 H UNK 0 4.696 -3.675 -5.380 0.00 0.00 H+0 HETATM 179 H UNK 0 4.755 -5.426 -5.626 0.00 0.00 H+0 HETATM 180 H UNK 0 3.419 -4.001 -7.352 0.00 0.00 H+0 HETATM 181 H UNK 0 0.953 -4.476 -5.735 0.00 0.00 H+0 HETATM 182 H UNK 0 1.136 -3.449 -7.765 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.111 1.044 -4.975 0.00 0.00 H+0 HETATM 184 H UNK 0 -0.661 1.504 -2.003 0.00 0.00 H+0 HETATM 185 H UNK 0 0.846 1.863 -2.832 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.622 2.756 -3.269 0.00 0.00 H+0 HETATM 187 H UNK 0 -5.530 4.367 -4.131 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.693 5.256 -4.823 0.00 0.00 H+0 HETATM 189 H UNK 0 -4.087 5.551 -5.853 0.00 0.00 H+0 HETATM 190 H UNK 0 -4.020 6.305 -3.116 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.814 3.589 -2.954 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.767 4.487 -1.088 0.00 0.00 H+0 HETATM 193 H UNK 0 -5.304 3.205 1.762 0.00 0.00 H+0 HETATM 194 H UNK 0 -4.495 5.156 2.998 0.00 0.00 H+0 HETATM 195 H UNK 0 -4.655 5.546 1.264 0.00 0.00 H+0 HETATM 196 H UNK 0 -2.379 2.989 2.679 0.00 0.00 H+0 HETATM 197 H UNK 0 -3.326 2.143 4.499 0.00 0.00 H+0 CONECT 1 2 102 103 104 CONECT 2 3 1 CONECT 3 2 4 98 105 CONECT 4 5 6 3 106 CONECT 5 4 107 CONECT 6 90 4 7 108 CONECT 7 8 6 CONECT 8 9 88 7 109 CONECT 9 11 8 10 110 CONECT 10 9 111 CONECT 11 9 84 12 112 CONECT 12 13 11 CONECT 13 14 82 12 113 CONECT 14 16 13 15 114 CONECT 15 14 115 CONECT 16 29 14 17 116 CONECT 17 16 18 CONECT 18 27 19 17 117 CONECT 19 20 18 CONECT 20 23 19 21 118 CONECT 21 22 20 119 120 CONECT 22 21 121 CONECT 23 25 20 24 122 CONECT 24 23 123 CONECT 25 27 23 26 124 CONECT 26 25 125 CONECT 27 18 25 28 126 CONECT 28 27 127 CONECT 29 16 81 30 128 CONECT 30 31 29 CONECT 31 32 79 30 129 CONECT 32 31 71 33 130 CONECT 33 34 32 CONECT 34 35 68 33 131 CONECT 35 34 36 132 133 CONECT 36 35 37 134 135 CONECT 37 67 38 39 36 CONECT 38 37 136 137 138 CONECT 39 40 37 64 139 CONECT 40 39 41 140 141 CONECT 41 42 40 142 143 CONECT 42 55 41 43 62 CONECT 43 45 42 44 CONECT 44 43 CONECT 45 46 43 CONECT 46 55 45 48 47 CONECT 47 46 144 145 146 CONECT 48 46 49 147 148 CONECT 49 48 50 149 CONECT 50 49 51 150 CONECT 51 50 52 53 54 CONECT 52 51 151 152 153 CONECT 53 51 154 155 156 CONECT 54 51 157 CONECT 55 56 42 46 158 CONECT 56 61 55 57 159 CONECT 57 56 58 CONECT 58 57 59 60 CONECT 59 58 160 161 162 CONECT 60 58 CONECT 61 62 56 163 164 CONECT 62 61 64 63 42 CONECT 63 62 165 166 167 CONECT 64 62 65 39 CONECT 65 66 64 168 CONECT 66 67 65 169 170 CONECT 67 37 66 68 171 CONECT 68 34 67 69 70 CONECT 69 68 172 173 174 CONECT 70 68 175 176 177 CONECT 71 72 32 CONECT 72 73 71 178 179 CONECT 73 79 72 74 180 CONECT 74 75 73 CONECT 75 74 76 77 78 CONECT 76 75 CONECT 77 75 CONECT 78 75 CONECT 79 31 73 80 181 CONECT 80 79 182 CONECT 81 82 29 CONECT 82 13 81 83 183 CONECT 83 82 184 185 186 CONECT 84 85 11 CONECT 85 88 84 86 187 CONECT 86 87 85 188 189 CONECT 87 86 190 CONECT 88 8 85 89 191 CONECT 89 88 192 CONECT 90 91 6 CONECT 91 90 92 98 193 CONECT 92 91 93 194 195 CONECT 93 92 94 CONECT 94 93 95 96 97 CONECT 95 94 CONECT 96 94 CONECT 97 94 CONECT 98 99 3 91 196 CONECT 99 98 197 CONECT 102 1 CONECT 103 1 CONECT 104 1 CONECT 105 3 CONECT 106 4 CONECT 107 5 CONECT 108 6 CONECT 109 8 CONECT 110 9 CONECT 111 10 CONECT 112 11 CONECT 113 13 CONECT 114 14 CONECT 115 15 CONECT 116 16 CONECT 117 18 CONECT 118 20 CONECT 119 21 CONECT 120 21 CONECT 121 22 CONECT 122 23 CONECT 123 24 CONECT 124 25 CONECT 125 26 CONECT 126 27 CONECT 127 28 CONECT 128 29 CONECT 129 31 CONECT 130 32 CONECT 131 34 CONECT 132 35 CONECT 133 35 CONECT 134 36 CONECT 135 36 CONECT 136 38 CONECT 137 38 CONECT 138 38 CONECT 139 39 CONECT 140 40 CONECT 141 40 CONECT 142 41 CONECT 143 41 CONECT 144 47 CONECT 145 47 CONECT 146 47 CONECT 147 48 CONECT 148 48 CONECT 149 49 CONECT 150 50 CONECT 151 52 CONECT 152 52 CONECT 153 52 CONECT 154 53 CONECT 155 53 CONECT 156 53 CONECT 157 54 CONECT 158 55 CONECT 159 56 CONECT 160 59 CONECT 161 59 CONECT 162 59 CONECT 163 61 CONECT 164 61 CONECT 165 63 CONECT 166 63 CONECT 167 63 CONECT 168 65 CONECT 169 66 CONECT 170 66 CONECT 171 67 CONECT 172 69 CONECT 173 69 CONECT 174 69 CONECT 175 70 CONECT 176 70 CONECT 177 70 CONECT 178 72 CONECT 179 72 CONECT 180 73 CONECT 181 79 CONECT 182 80 CONECT 183 82 CONECT 184 83 CONECT 185 83 CONECT 186 83 CONECT 187 85 CONECT 188 86 CONECT 189 86 CONECT 190 87 CONECT 191 88 CONECT 192 89 CONECT 193 91 CONECT 194 92 CONECT 195 92 CONECT 196 98 CONECT 197 99 MASTER 0 0 0 0 0 0 0 0 197 0 408 0 END SMILES for NP0029276 (calcigeroside E)[Na+].[Na+].[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]6([H])C(=C([H])C([H])([H])[C@@]5([H])C4(C([H])([H])[H])C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]5([H])[C@](OC(=O)[C@]45C([H])([H])C6([H])[H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@@]([H])(O[S]([O-])(=O)=O)[C@]3([H])O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[S]([O-])(=O)=O)[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@@]4([H])O[H])[C@@]3([H])O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0029276 (calcigeroside E)InChI=1S/C62H98O35S2.2Na/c1-25-45(92-53-44(74)47(37(67)31(22-64)89-53)93-52-43(73)46(83-10)38(68)32(90-52)24-85-98(77,78)79)42(72)49(94-51-41(71)40(70)36(66)30(21-63)88-51)55(86-25)95-48-39(69)33(97-99(80,81)82)23-84-54(48)91-35-15-18-59(7)27-14-19-62-50(61(9,96-56(62)75)17-11-16-57(3,4)76)29(87-26(2)65)20-60(62,8)28(27)12-13-34(59)58(35,5)6;;/h11-12,16,25,27,29-55,63-64,66-74,76H,13-15,17-24H2,1-10H3,(H,77,78,79)(H,80,81,82);;/q;2*+1/p-2/b16-11+;;/t25-,27-,29+,30-,31-,32-,33-,34+,35+,36-,37-,38-,39+,40+,41-,42+,43-,44-,45-,46+,47+,48-,49-,50-,51+,52+,53+,54+,55+,59-,60+,61+,62-;;/m1../s1 3D Structure for NP0029276 (calcigeroside E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C62H96Na2O35S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1511.5100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1510.49690 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | disodium [(2R,3R,4S,5R,6S)-6-{[(2S,3R,4S,5R,6R)-2-{[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4R,5R)-2-{[(2S,4S,5R,6S,9S,12S,13R,16S,18R)-4-(acetyloxy)-6-[(2E)-4-hydroxy-4-methylpent-2-en-1-yl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}-4-hydroxy-5-(sulfooxy)oxan-3-yl]oxy}-4-hydroxy-2-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-3,5-dihydroxy-4-methoxyoxan-2-yl]methyl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | disodium [(2R,3R,4S,5R,6S)-6-{[(2S,3R,4S,5R,6R)-2-{[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4R,5R)-2-{[(2S,4S,5R,6S,9S,12S,13R,16S,18R)-4-(acetyloxy)-6-[(2E)-4-hydroxy-4-methylpent-2-en-1-yl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}-4-hydroxy-5-(sulfooxy)oxan-3-yl]oxy}-4-hydroxy-2-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-3,5-dihydroxy-4-methoxyoxan-2-yl]methyl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [Na+].[Na+].[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]6([H])C(=C([H])C([H])([H])[C@@]5([H])C4(C([H])([H])[H])C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]5([H])[C@](OC(=O)[C@]45C([H])([H])C6([H])[H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@@]([H])(O[S]([O-])(=O)=O)[C@]3([H])O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[S]([O-])(=O)=O)[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@@]4([H])O[H])[C@@]3([H])O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C62H98O35S2.2Na/c1-25-45(92-53-44(74)47(37(67)31(22-64)89-53)93-52-43(73)46(83-10)38(68)32(90-52)24-85-98(77,78)79)42(72)49(94-51-41(71)40(70)36(66)30(21-63)88-51)55(86-25)95-48-39(69)33(97-99(80,81)82)23-84-54(48)91-35-15-18-59(7)27-14-19-62-50(61(9,96-56(62)75)17-11-16-57(3,4)76)29(87-26(2)65)20-60(62,8)28(27)12-13-34(59)58(35,5)6;;/h11-12,16,25,27,29-55,63-64,66-74,76H,13-15,17-24H2,1-10H3,(H,77,78,79)(H,80,81,82);;/q;2*+1/p-2/b16-11+;;/t25-,27-,29+,30-,31-,32-,33-,34+,35+,36-,37-,38-,39+,40+,41-,42+,43-,44-,45-,46+,47+,48-,49-,50-,51+,52+,53+,54+,55+,59-,60+,61+,62-;;/m1../s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZAAUJYPWKGYRLI-XVMHVPJHSA-L | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 16737621 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 20055791 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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